# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20230404_4_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2340289'
loop_
_audit_author_name
_audit_author_address
A-Z
;Northwest University
China
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 O26 Y, 4[H2O]'
_chemical_formula_sum            'C23 H20 O6 Y'
_chemical_formula_weight         481.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   6.7432(2)
_cell_length_b                   24.8499(9)
_cell_length_c                   31.0273(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5199.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      57.136
_cell_measurement_theta_min      5.849
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1884 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.6781.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28731
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2129
_reflns_number_total             2736
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+7.5160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5)
3.a Riding coordinates:
 O1(H1), O3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.22737(5) 0.77445(2) 0.500000 0.03075(14) Uani 1 2 d S T P . .
O1 O -0.0888(4) 0.80433(13) 0.500000 0.0411(7) Uani 1 2 d S T P . .
H1 H -0.139368 0.835163 0.500000 0.062 Uiso 1 2 d R U P . .
O2 O 0.0300(3) 0.71690(9) 0.45763(6) 0.0463(6) Uani 1 1 d . . . . .
O3 O 0.2770(6) 0.86750(16) 0.500000 0.0682(11) Uani 1 2 d S T P . .
H3 H 0.308183 0.887889 0.521800 0.102 Uiso 1 1 d R U . . .
O4 O -0.2433(3) 0.69802(12) 0.42361(6) 0.0512(6) Uani 1 1 d . . . . .
C1 C 0.0613(5) 0.68424(14) 0.38544(9) 0.0420(8) Uani 1 1 d . . . . .
C2 C 0.2611(6) 0.52781(16) 0.31257(13) 0.0639(11) Uani 1 1 d . . . . .
H2A H 0.247521 0.490260 0.303376 0.096 Uiso 1 1 calc R U . . .
H2B H 0.129426 0.544328 0.314619 0.096 Uiso 1 1 calc R U . . .
H2C H 0.326065 0.529113 0.340801 0.096 Uiso 1 1 calc R U . . .
C3 C 0.3885(5) 0.61479(14) 0.28063(8) 0.0409(7) Uani 1 1 d . . . . .
C4 C 0.3673(5) 0.65433(14) 0.35446(10) 0.0473(8) Uani 1 1 d . . . . .
H4 H 0.505360 0.647771 0.357505 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0319(5) 0.67516(17) 0.34623(9) 0.0582(10) Uani 1 1 d . . . . .
H5 H -0.168924 0.682995 0.342939 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3844(5) 0.55816(14) 0.28013(9) 0.0440(8) Uani 1 1 d . . . . .
C7 C 0.2612(5) 0.67489(15) 0.38912(9) 0.0464(8) Uani 1 1 d . . . . .
H7 H 0.327201 0.682503 0.415473 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0758(5) 0.65457(18) 0.31180(9) 0.0611(11) Uani 1 1 d . . . . .
H8 H 0.010466 0.648214 0.285158 0.073 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.64357(19) 0.250000 0.0423(10) Uani 1 2 d S T P . .
C10 C -0.0580(5) 0.70097(14) 0.42369(9) 0.0419(8) Uani 1 1 d . . . . .
C11 C 0.500000 0.52996(18) 0.250000 0.0413(10) Uani 1 2 d S T P . .
C12 C 0.2750(5) 0.64316(14) 0.31534(9) 0.0416(7) Uani 1 1 d . . . . .
C13 C 0.500000 0.7046(2) 0.250000 0.0558(13) Uani 1 2 d S T P . .
H13A H 0.365236 0.717706 0.255382 0.084 Uiso 0.5 1 calc R U P A -1
H13B H 0.545936 0.717706 0.221945 0.084 Uiso 0.5 1 calc R U P A -1
H13C H 0.588827 0.717706 0.272674 0.084 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.5839(3) 7_465 ?
Y1 O1 2.317(3) 7_565 ?
Y1 O1 2.258(3) . ?
Y1 O2 2.437(2) 7_565 ?
Y1 O2 2.437(2) 16_565 ?
Y1 O2 2.355(2) . ?
Y1 O2 2.355(2) 10_556 ?
Y1 O3 2.336(4) . ?
Y1 O4 2.475(2) 7_565 ?
Y1 O4 2.475(2) 16_565 ?
Y1 C10 2.841(3) 7_565 ?
Y1 C10 2.841(3) 16_565 ?
O1 H1 0.8386 . ?
O2 C10 1.272(3) . ?
O3 H3 0.8708 . ?
O3 H3 0.8708 10_556 ?
O4 C10 1.252(4) . ?
C1 C5 1.387(4) . ?
C1 C7 1.373(4) . ?
C1 C10 1.493(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C6 1.508(4) . ?
C3 C6 1.408(5) . ?
C3 C9 1.407(4) . ?
C3 C12 1.498(4) . ?
C4 H4 0.9500 . ?
C4 C7 1.389(4) . ?
C4 C12 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C8 1.389(4) . ?
C6 C11 1.405(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C12 1.377(5) . ?
C9 C13 1.516(7) . ?
C11 C11 1.489(9) 2_665 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 102.52(7) 7_565 7_465 ?
O1 Y1 Y1 39.02(8) . 7_465 ?
O1 Y1 O1 141.55(9) . 7_565 ?
O1 Y1 O2 139.62(7) . 16_565 ?
O1 Y1 O2 68.07(8) 7_565 16_565 ?
O1 Y1 O2 77.84(8) 7_565 . ?
O1 Y1 O2 77.84(8) 7_565 10_556 ?
O1 Y1 O2 68.07(8) 7_565 7_565 ?
O1 Y1 O2 139.62(7) . 7_565 ?
O1 Y1 O2 70.48(9) . 10_556 ?
O1 Y1 O2 70.48(9) . . ?
O1 Y1 O3 139.41(12) 7_565 . ?
O1 Y1 O3 79.04(13) . . ?
O1 Y1 O4 101.00(7) 7_565 7_565 ?
O1 Y1 O4 101.00(7) 7_565 16_565 ?
O1 Y1 O4 89.11(6) . 7_565 ?
O1 Y1 O4 89.11(6) . 16_565 ?
O1 Y1 C10 114.22(7) . 7_565 ?
O1 Y1 C10 114.22(7) . 16_565 ?
O1 Y1 C10 84.79(8) 7_565 16_565 ?
O1 Y1 C10 84.79(8) 7_565 7_565 ?
O2 Y1 Y1 144.85(5) 16_565 7_465 ?
O2 Y1 Y1 42.46(5) 10_556 7_465 ?
O2 Y1 Y1 144.85(5) 7_565 7_465 ?
O2 Y1 Y1 42.46(5) . 7_465 ?
O2 Y1 O2 145.90(5) 10_556 16_565 ?
O2 Y1 O2 67.87(10) 10_556 . ?
O2 Y1 O2 145.90(5) . 7_565 ?
O2 Y1 O2 103.04(7) . 16_565 ?
O2 Y1 O2 103.04(7) 10_556 7_565 ?
O2 Y1 O2 65.30(9) 7_565 16_565 ?
O2 Y1 O4 138.39(8) 10_556 16_565 ?
O2 Y1 O4 138.39(8) . 7_565 ?
O2 Y1 O4 115.18(7) 7_565 16_565 ?
O2 Y1 O4 71.24(8) . 16_565 ?
O2 Y1 O4 52.56(7) 16_565 16_565 ?
O2 Y1 O4 52.56(7) 7_565 7_565 ?
O2 Y1 O4 71.23(8) 10_556 7_565 ?
O2 Y1 O4 115.18(7) 16_565 7_565 ?
O2 Y1 C10 152.09(9) 10_556 16_565 ?
O2 Y1 C10 152.08(9) . 7_565 ?
O2 Y1 C10 26.49(8) 16_565 16_565 ?
O2 Y1 C10 87.32(8) 10_556 7_565 ?
O2 Y1 C10 90.24(8) 16_565 7_565 ?
O2 Y1 C10 26.49(8) 7_565 7_565 ?
O2 Y1 C10 87.32(8) . 16_565 ?
O2 Y1 C10 90.24(8) 7_565 16_565 ?
O3 Y1 Y1 118.06(10) . 7_465 ?
O3 Y1 O2 133.00(9) . 10_556 ?
O3 Y1 O2 78.04(10) . 16_565 ?
O3 Y1 O2 133.00(9) . . ?
O3 Y1 O2 78.04(10) . 7_565 ?
O3 Y1 O4 73.44(7) . 16_565 ?
O3 Y1 O4 73.44(7) . 7_565 ?
O3 Y1 C10 73.40(9) . 7_565 ?
O3 Y1 C10 73.40(9) . 16_565 ?
O4 Y1 Y1 99.72(5) 7_565 7_465 ?
O4 Y1 Y1 99.72(5) 16_565 7_465 ?
O4 Y1 O4 146.56(13) 7_565 16_565 ?
O4 Y1 C10 26.09(7) 7_565 7_565 ?
O4 Y1 C10 134.27(9) 7_565 16_565 ?
O4 Y1 C10 26.09(7) 16_565 16_565 ?
O4 Y1 C10 134.27(9) 16_565 7_565 ?
C10 Y1 Y1 123.50(6) 16_565 7_465 ?
C10 Y1 Y1 123.50(6) 7_565 7_465 ?
C10 Y1 C10 112.88(13) 7_565 16_565 ?
Y1 O1 Y1 103.14(13) . 7_465 ?
Y1 O1 H1 133.2 . . ?
Y1 O1 H1 123.7 7_465 . ?
Y1 O2 Y1 96.82(7) . 7_465 ?
C10 O2 Y1 94.79(18) . 7_465 ?
C10 O2 Y1 156.2(2) . . ?
Y1 O3 H3 127.628(19) . 10_556 ?
Y1 O3 H3 127.6 . . ?
H3 O3 H3 101.9 . 10_556 ?
C10 O4 Y1 93.53(17) . 7_465 ?
C5 C1 C10 119.9(3) . . ?
C7 C1 C5 119.3(3) . . ?
C7 C1 C10 120.7(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
C6 C3 C12 117.9(3) . . ?
C9 C3 C6 120.7(3) . . ?
C9 C3 C12 121.3(3) . . ?
C7 C4 H4 119.4 . . ?
C7 C4 C12 121.2(3) . . ?
C12 C4 H4 119.4 . . ?
C1 C5 H5 120.1 . . ?
C1 C5 C8 119.8(3) . . ?
C8 C5 H5 120.1 . . ?
C3 C6 C2 120.2(3) . . ?
C11 C6 C2 120.1(3) . . ?
C11 C6 C3 119.7(3) . . ?
C1 C7 C4 120.2(3) . . ?
C1 C7 H7 119.9 . . ?
C4 C7 H7 119.9 . . ?
C5 C8 H8 119.2 . . ?
C12 C8 C5 121.6(3) . . ?
C12 C8 H8 119.2 . . ?
C3 C9 C3 118.9(4) . 4_655 ?
C3 C9 C13 120.5(2) 4_655 . ?
C3 C9 C13 120.5(2) . . ?
O2 C10 Y1 58.71(15) . 7_465 ?
O2 C10 C1 119.6(3) . . ?
O4 C10 Y1 60.38(15) . 7_465 ?
O4 C10 O2 119.0(3) . . ?
O4 C10 C1 121.3(3) . . ?
C1 C10 Y1 175.4(2) . 7_465 ?
C6 C11 C6 120.1(4) 4_655 . ?
C6 C11 C11 119.9(2) . 2_665 ?
C6 C11 C11 119.9(2) 4_655 2_665 ?
C4 C12 C3 119.5(3) . . ?
C8 C12 C3 122.5(3) . . ?
C8 C12 C4 117.7(3) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 C10 Y1 -119.0(5) . . . 7_465 ?
Y1 O2 C10 O4 2.6(4) 7_465 . . . ?
Y1 O2 C10 O4 -116.4(5) . . . . ?
Y1 O2 C10 C1 65.9(7) . . . . ?
Y1 O2 C10 C1 -175.1(3) 7_465 . . . ?
Y1 O4 C10 O2 -2.6(3) 7_465 . . . ?
Y1 O4 C10 C1 175.1(3) 7_465 . . . ?
C1 C5 C8 C12 -0.5(6) . . . . ?
C2 C6 C11 C6 -179.7(3) . . . 4_655 ?
C2 C6 C11 C11 0.3(3) . . . 2_665 ?
C3 C6 C11 C6 -1.4(2) . . . 4_655 ?
C3 C6 C11 C11 178.5(2) . . . 2_665 ?
C5 C1 C7 C4 -2.8(6) . . . . ?
C5 C1 C10 O2 -169.6(3) . . . . ?
C5 C1 C10 O4 12.7(5) . . . . ?
C5 C8 C12 C3 172.3(4) . . . . ?
C5 C8 C12 C4 -1.7(6) . . . . ?
C6 C3 C9 C3 -1.5(2) . . . 4_655 ?
C6 C3 C9 C13 178.5(2) . . . . ?
C6 C3 C12 C4 89.0(4) . . . . ?
C6 C3 C12 C8 -84.9(4) . . . . ?
C7 C1 C5 C8 2.8(6) . . . . ?
C7 C1 C10 O2 13.9(5) . . . . ?
C7 C1 C10 O4 -163.7(3) . . . . ?
C7 C4 C12 C3 -172.5(3) . . . . ?
C7 C4 C12 C8 1.7(6) . . . . ?
C9 C3 C6 C2 -178.8(3) . . . . ?
C9 C3 C6 C11 2.9(4) . . . . ?
C9 C3 C12 C4 -89.4(4) . . . . ?
C9 C3 C12 C8 96.6(4) . . . . ?
C10 C1 C5 C8 -173.7(4) . . . . ?
C10 C1 C7 C4 173.7(3) . . . . ?
C12 C3 C6 C2 2.8(5) . . . . ?
C12 C3 C6 C11 -175.5(2) . . . . ?
C12 C3 C9 C3 176.9(3) . . . 4_655 ?
C12 C3 C9 C13 -3.1(3) . . . . ?
C12 C4 C7 C1 0.5(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1420Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[H2O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.031 0.000 0.000 355 80 '8 H2O'
2 -0.022 0.500 0.000 355 80 '8 H2O'
3 -0.049 0.500 0.500 355 80 '8 H2O'
4 -0.038 0.000 0.500 355 80 '8 H2O'

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_20230404_4_2_0m_sq  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: The disordered solvents were removed using the Solvent-Mask routine 
OLEX2 and there are no suitable acceptors around this H atom.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1671_mml_0m
_database_code_depnum_ccdc_archive 'CCDC 2340290'
loop_
_audit_author_name
_audit_author_address
A-Z
;Northwest University
China
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 O6 Y'
_chemical_formula_sum            'C23 H20 O6 Y'
_chemical_formula_weight         481.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   6.7374(7)
_cell_length_b                   24.870(3)
_cell_length_c                   30.881(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5174.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    253.0
_cell_measurement_theta_max      67.398
_cell_measurement_theta_min      3.554
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1548 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.5059.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2428
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10327
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        63.669
_diffrn_reflns_theta_max         63.669
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      253.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1354
_reflns_number_total             2151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
 H2-O2
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
4.a Riding coordinates:
 C8(H8A,H8B,H8C)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6), C7(H7)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.27986(14) 0.22543(5) 0.500000 0.0607(5) Uani 1 2 d S T P . .
O3 O 0.4759(10) 0.2830(4) 0.5425(2) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.7481(10) 0.3032(4) 0.5765(2) 0.081(2) Uani 1 1 d . . . . .
O1 O 0.228(2) 0.1304(5) 0.500000 0.097(3) Uani 1 2 d DS T P . .
H1A H 0.118514 0.108642 0.516077 0.116 Uiso 0.5 1 d DR U P . .
H1B H 0.309293 0.100968 0.483933 0.116 Uiso 0.5 1 d DR U P . .
C13 C 0.000000 0.4702(5) 0.750000 0.061(3) Uani 1 2 d S T P . .
C9 C 0.000000 0.3557(7) 0.750000 0.068(3) Uani 1 2 d S T P . .
C1 C 0.5670(15) 0.3008(5) 0.5768(4) 0.073(3) Uani 1 1 d . . . . .
C10 C 0.1152(13) 0.3861(5) 0.7196(3) 0.069(3) Uani 1 1 d . . . . .
C11 C 0.1170(15) 0.4424(5) 0.7197(4) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.4439(14) 0.3168(5) 0.6154(3) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.2298(13) 0.3565(5) 0.6848(3) 0.070(3) Uani 1 1 d . . . . .
C4 C 0.1370(15) 0.3461(6) 0.6455(4) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.001087 0.353493 0.642016 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2450(14) 0.3250(6) 0.6114(4) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.180629 0.316202 0.585347 0.097 Uiso 1 1 calc R U . . .
C8 C 0.000000 0.2969(8) 0.750000 0.088(5) Uani 1 2 d S T P . .
H8A H -0.049260 0.283860 0.722400 0.131 Uiso 0.5 1 d R U P A -1
H8B H -0.084910 0.283860 0.773110 0.131 Uiso 0.5 1 d R U P A -1
H8C H 0.134170 0.283860 0.754490 0.131 Uiso 0.5 1 d R U P A -1
C6 C 0.4235(17) 0.3463(7) 0.6885(4) 0.094(4) Uani 1 1 d . . . . .
H6 H 0.486205 0.352882 0.715199 0.113 Uiso 1 1 calc R U . . .
C7 C 0.5372(15) 0.3259(7) 0.6541(4) 0.092(4) Uani 1 1 d . . . . .
H7 H 0.673364 0.318800 0.657459 0.111 Uiso 1 1 calc R U . . .
C12 C 0.236(2) 0.4729(6) 0.6869(5) 0.097(4) Uani 1 1 d . . . . .
H12A H 0.149648 0.485790 0.664137 0.145 Uiso 1 1 calc R U . . .
H12B H 0.336608 0.449434 0.674624 0.145 Uiso 1 1 calc R U . . .
H12C H 0.300395 0.503243 0.700904 0.145 Uiso 1 1 calc R U . . .
O2 O 0.5971(9) 0.1955(5) 0.500000 0.065(2) Uani 1 2 d DS T P . .
H2 H 0.66(2) 0.166(4) 0.500000 0.078 Uiso 1 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.5836(10) 11_565 ?
Y1 O3 2.350(8) 10_556 ?
Y1 O3 2.442(6) 11_565 ?
Y1 O3 2.442(6) 4_456 ?
Y1 O3 2.350(8) . ?
Y1 O4 2.475(7) 11_565 ?
Y1 O4 2.475(7) 4_456 ?
Y1 O1 2.389(11) . ?
Y1 C1 2.847(11) 11_565 ?
Y1 C1 2.847(11) 4_456 ?
Y1 O2 2.320(10) 11_565 ?
Y1 O2 2.263(7) . ?
O3 C1 1.300(13) . ?
O4 C1 1.221(13) . ?
O1 H1A 1.0405 . ?
O1 H1B 1.0404 . ?
C13 C13 1.48(3) 2_565 ?
C13 C11 1.407(14) . ?
C13 C11 1.407(14) 7_446 ?
C9 C10 1.433(13) 7_446 ?
C9 C10 1.433(13) . ?
C9 C8 1.46(3) . ?
C1 C2 1.507(15) . ?
C10 C11 1.400(17) . ?
C10 C5 1.514(15) . ?
C11 C12 1.499(17) . ?
C2 C3 1.362(15) . ?
C2 C7 1.367(16) . ?
C5 C4 1.390(16) . ?
C5 C6 1.335(16) . ?
C4 H4 0.9400 . ?
C4 C3 1.382(16) . ?
C3 H3 0.9400 . ?
C8 H8A 0.9701 . ?
C8 H8B 0.9701 . ?
C8 H8C 0.9700 . ?
C6 H6 0.9400 . ?
C6 C7 1.406(17) . ?
C7 H7 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
O2 H2 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 Y1 108.69(19) 10_556 11_565 ?
O3 Y1 Y1 40.63(18) 11_565 11_565 ?
O3 Y1 Y1 108.69(19) . 11_565 ?
O3 Y1 Y1 40.63(18) 4_456 11_565 ?
O3 Y1 O3 102.9(2) . 11_565 ?
O3 Y1 O3 102.9(2) 10_556 4_456 ?
O3 Y1 O3 145.54(18) 10_556 11_565 ?
O3 Y1 O3 67.9(3) . 10_556 ?
O3 Y1 O3 145.54(18) . 4_456 ?
O3 Y1 O3 65.1(3) 4_456 11_565 ?
O3 Y1 O4 139.2(3) . 4_456 ?
O3 Y1 O4 114.6(2) 4_456 11_565 ?
O3 Y1 O4 72.0(3) 10_556 4_456 ?
O3 Y1 O4 139.2(3) 10_556 11_565 ?
O3 Y1 O4 114.6(2) 11_565 4_456 ?
O3 Y1 O4 52.4(2) 11_565 11_565 ?
O3 Y1 O4 52.4(2) 4_456 4_456 ?
O3 Y1 O4 72.0(3) . 11_565 ?
O3 Y1 O1 133.3(3) 10_556 . ?
O3 Y1 O1 133.3(3) . . ?
O3 Y1 C1 152.6(3) 10_556 11_565 ?
O3 Y1 C1 152.6(3) . 4_456 ?
O3 Y1 C1 27.1(3) 11_565 11_565 ?
O3 Y1 C1 27.1(3) 4_456 4_456 ?
O3 Y1 C1 87.6(3) . 11_565 ?
O3 Y1 C1 87.6(3) 10_556 4_456 ?
O3 Y1 C1 90.3(3) 4_456 11_565 ?
O3 Y1 C1 90.3(3) 11_565 4_456 ?
O4 Y1 Y1 90.95(16) 11_565 11_565 ?
O4 Y1 Y1 90.95(16) 4_456 11_565 ?
O4 Y1 O4 145.1(5) 4_456 11_565 ?
O4 Y1 C1 133.3(3) 11_565 4_456 ?
O4 Y1 C1 25.3(3) 11_565 11_565 ?
O4 Y1 C1 133.3(3) 4_456 11_565 ?
O4 Y1 C1 25.3(3) 4_456 4_456 ?
O1 Y1 Y1 101.5(4) . 11_565 ?
O1 Y1 O3 78.0(4) . 4_456 ?
O1 Y1 O3 78.0(4) . 11_565 ?
O1 Y1 O4 72.7(2) . 11_565 ?
O1 Y1 O4 72.7(2) . 4_456 ?
O1 Y1 C1 72.5(3) . 4_456 ?
O1 Y1 C1 72.5(3) . 11_565 ?
C1 Y1 Y1 66.7(2) 4_456 11_565 ?
C1 Y1 Y1 66.7(2) 11_565 11_565 ?
C1 Y1 C1 112.8(4) 4_456 11_565 ?
O2 Y1 Y1 38.0(2) 11_565 11_565 ?
O2 Y1 Y1 179.2(3) . 11_565 ?
O2 Y1 O3 139.8(2) . 11_565 ?
O2 Y1 O3 77.4(3) 11_565 . ?
O2 Y1 O3 139.8(2) . 4_456 ?
O2 Y1 O3 70.7(3) . . ?
O2 Y1 O3 77.4(3) 11_565 10_556 ?
O2 Y1 O3 68.2(3) 11_565 4_456 ?
O2 Y1 O3 70.7(3) . 10_556 ?
O2 Y1 O3 68.2(3) 11_565 11_565 ?
O2 Y1 O4 89.28(19) . 4_456 ?
O2 Y1 O4 89.28(19) . 11_565 ?
O2 Y1 O4 101.4(2) 11_565 4_456 ?
O2 Y1 O4 101.4(2) 11_565 11_565 ?
O2 Y1 O1 139.5(4) 11_565 . ?
O2 Y1 O1 79.2(5) . . ?
O2 Y1 C1 113.6(3) . 4_456 ?
O2 Y1 C1 113.6(3) . 11_565 ?
O2 Y1 C1 85.8(3) 11_565 11_565 ?
O2 Y1 C1 85.8(3) 11_565 4_456 ?
O2 Y1 O2 141.2(2) . 11_565 ?
Y1 O3 Y1 96.8(2) . 11_665 ?
C1 O3 Y1 94.1(6) . 11_665 ?
C1 O3 Y1 157.9(8) . . ?
C1 O4 Y1 94.6(6) . 11_665 ?
Y1 O1 H1A 128.2 . . ?
Y1 O1 H1B 128.2 . . ?
H1A O1 H1B 103.6 . . ?
C11 C13 C13 119.5(7) . 2_565 ?
C11 C13 C13 119.5(7) 7_446 2_565 ?
C11 C13 C11 121.0(14) 7_446 . ?
C10 C9 C10 116.4(15) 7_446 . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 C8 121.8(7) 7_446 . ?
O3 C1 Y1 58.8(5) . 11_665 ?
O3 C1 C2 118.3(9) . . ?
O4 C1 Y1 60.1(6) . 11_665 ?
O4 C1 O3 118.7(10) . . ?
O4 C1 C2 122.9(10) . . ?
C2 C1 Y1 175.9(8) . 11_665 ?
C9 C10 C5 119.1(11) . . ?
C11 C10 C9 122.0(10) . . ?
C11 C10 C5 118.8(9) . . ?
C13 C11 C12 120.0(12) . . ?
C10 C11 C13 119.3(9) . . ?
C10 C11 C12 120.7(10) . . ?
C3 C2 C1 120.6(10) . . ?
C3 C2 C7 120.5(10) . . ?
C7 C2 C1 118.8(9) . . ?
C4 C5 C10 118.8(9) . . ?
C6 C5 C10 122.0(10) . . ?
C6 C5 C4 118.7(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(9) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.4(10) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(11) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 118.0(10) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Y1 O2 Y1 102.9(4) . 11_665 ?
Y1 O2 H2 139(10) . . ?
Y1 O2 H2 119(10) 11_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C1 Y1 119.5(19) . . . 11_665 ?
Y1 O3 C1 O4 -4.2(13) 11_665 . . . ?
Y1 O3 C1 O4 115.3(17) . . . . ?
Y1 O3 C1 C2 -64(2) . . . . ?
Y1 O3 C1 C2 176.6(10) 11_665 . . . ?
Y1 O4 C1 O3 4.1(13) 11_665 . . . ?
Y1 O4 C1 C2 -176.7(11) 11_665 . . . ?
O3 C1 C2 C3 -16(2) . . . . ?
O3 C1 C2 C7 168.0(13) . . . . ?
O4 C1 C2 C3 165.3(13) . . . . ?
O4 C1 C2 C7 -11(2) . . . . ?
C13 C13 C11 C10 -179.5(7) 2_565 . . . ?
C13 C13 C11 C12 -1.5(13) 2_565 . . . ?
C9 C10 C11 C13 -1.0(15) . . . . ?
C9 C10 C11 C12 -179.0(10) . . . . ?
C9 C10 C5 C4 89.7(13) . . . . ?
C9 C10 C5 C6 -98.9(14) . . . . ?
C1 C2 C3 C4 -171.9(13) . . . . ?
C1 C2 C7 C6 173.5(14) . . . . ?
C10 C9 C10 C11 0.5(7) 7_446 . . . ?
C10 C9 C10 C5 -176.1(10) 7_446 . . . ?
C10 C5 C4 C3 172.4(12) . . . . ?
C10 C5 C6 C7 -170.7(14) . . . . ?
C11 C13 C11 C10 0.5(7) 7_446 . . . ?
C11 C13 C11 C12 178.5(13) 7_446 . . . ?
C11 C10 C5 C4 -86.9(14) . . . . ?
C11 C10 C5 C6 84.4(16) . . . . ?
C5 C10 C11 C13 175.6(8) . . . . ?
C5 C10 C11 C12 -2.4(16) . . . . ?
C5 C4 C3 C2 -3(2) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C3 C2 C7 C6 -3(2) . . . . ?
C8 C9 C10 C11 -179.5(7) . . . . ?
C8 C9 C10 C5 3.9(10) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C7 C2 C3 C4 4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.707 0.000 0.000 375.6 102.9 ?
2 -0.527 0.000 0.500 375.6 102.9 ?
3 0.071 0.500 0.000 375.6 102.9 ?
4 -0.491 0.500 0.500 375.6 102.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_1671_mml_0m         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.243 Report
RESPONSE: This error is due to the very poor quality data.
;
_vrf_PLAT341_1671_mml_0m         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0166 Ang.  
RESPONSE: This error is due to the very poor quality data.
;
_vrf_PLAT420_1671_mml_0m         
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: The disordered solvents were removed using the Solvent-Mask routine 
OLEX2 and there are no suitable acceptors around this H atom.
;
# start Validation Reply Form
_vrf_RINTA01_1671_mml_0m         
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This error is due to the very poor quality data.
;
